GENERAL INFO

Title: /AB-DB Carbapenems - Tomopenem +1 Carbapenems - Tomopenem +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500000
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C23H36N7O6S
Calculation type: Geometry optimization Minimum
Method(s): B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2130.87994106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7705 1.7049 -9.4946 17.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1927 -23.4110 -221.3178 -15.5529 24.8334 19.5938

JOB |

Energies

Energy Value Units
SCF Done: -2130.87994106 Eh
Zero-point correction 0.613534 Eh
Thermal correction to Energy 0.651512 Eh
Thermal correction to Enthalpy 0.652456 Eh
Thermal correction to Gibbs Free Energy 0.543106 Eh
Sum of electronic and zero-point Energies -2130.266407 Eh
Sum of electronic and thermal Energies -2130.228429 Eh
Sum of electronic and thermal Enthalpies -2130.227485 Eh
Sum of electronic and thermal Free Energies -2130.336835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7705 1.7049 -9.4946 17.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1927 -23.4110 -221.3178 -15.5530 24.8333 19.5938

Report data Creative Commons License
This HTML file Creative Commons License